methyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate

C15H24N4O7S — CID 55999762

IUPACmethyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)CNS(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C15H24N4O7S/c1-10(2)5-12(15(22)25-4)18-13(20)9-26-14(21)7-17-27(23,24)11-6-16-19(3)8-11/h6,8,10,12,17H,5,7,9H2,1-4H3,(H,18,20)
InChIKeySEYPEZXWKOYDPE-UHFFFAOYSA-N
MW404.45 g/mol
LogP-1.05
Rot. Bonds10

About methyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate

methyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate (PubChem CID 55999762) has the molecular formula C15H24N4O7S and a molecular weight of 404.45 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate
PubChem CID55999762
Molecular FormulaC15H24N4O7S
Molecular Weight404.45 g/mol
Exact Mass404.14
IUPAC Namemethyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)CNS(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C15H24N4O7S/c1-10(2)5-12(15(22)25-4)18-13(20)9-26-14(21)7-17-27(23,24)11-6-16-19(3)8-11/h6,8,10,12,17H,5,7,9H2,1-4H3,(H,18,20)
InChIKeySEYPEZXWKOYDPE-UHFFFAOYSA-N
XLogP-1.05
TPSA145.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate (CID 55999762) is methyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)COC(=O)CNS(=O)(=O)c1cnn(C)c1.
What is the InChIKey of methyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate?
The InChIKey is SEYPEZXWKOYDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O7S/c1-10(2)5-12(15(22)25-4)18-13(20)9-26-14(21)7-17-27(23,24)11-6-16-19(3)8-11/h6,8,10,12,17H,5,7,9H2,1-4H3,(H,18,20).
What are the key properties of methyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate?
methyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate has a molecular weight of 404.45 g/mol, XLogP of -1.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2-[2-[(1-methylpyrazol-4-yl)sulfonylamino]acetyl]oxyacetyl]amino]pentanoate is sourced from PubChem (CID 55999762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).